(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-(2-aminopropylsulfanyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H20ClN7O5S4 — CID 172963920

About (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-(2-aminopropylsulfanyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-(2-aminopropylsulfanyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172963920) has the molecular formula C20H20ClN7O5S4 and a molecular weight of 602.15 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-(2-aminopropylsulfanyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-(2-aminopropylsulfanyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172963920
• Molecular Formula: C20H20ClN7O5S4
• Molecular Weight: 602.15 g/mol
• Exact Mass: 601.01
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-(2-aminopropylsulfanyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(N)CSc1cnccc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3nc(N)sc3Cl)[C@H]2SC1
• InChI: InChI=1S/C20H20ClN7O5S4/c1-7(22)5-34-9-4-24-3-2-8(9)36-10-6-35-18-13(17(30)28(18)14(10)19(31)32)25-16(29)12(27-33)11-15(21)37-20(23)26-11/h2-4,7,13,18,33H,5-6,22H2,1H3,(H2,23,26)(H,25,29)(H,31,32)/b27-12-/t7?,13-,18-/m1/s1
• InChIKey: FEQULCSMLGHIBD-VADPEZBNSA-N
• XLogP: 1.88
• TPSA: 197.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.15
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-(2-aminopropylsulfanyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-(2-aminopropylsulfanyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172963920) is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-(2-aminopropylsulfanyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-(2-aminopropylsulfanyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-(2-aminopropylsulfanyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(N)CSc1cnccc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3nc(N)sc3Cl)[C@H]2SC1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-(2-aminopropylsulfanyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is FEQULCSMLGHIBD-VADPEZBNSA-N. The full InChI is InChI=1S/C20H20ClN7O5S4/c1-7(22)5-34-9-4-24-3-2-8(9)36-10-6-35-18-13(17(30)28(18)14(10)19(31)32)25-16(29)12(27-33)11-15(21)37-20(23)26-11/h2-4,7,13,18,33H,5-6,22H2,1H3,(H2,23,26)(H,25,29)(H,31,32)/b27-12-/t7?,13-,18-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-(2-aminopropylsulfanyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-(2-aminopropylsulfanyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 602.15 g/mol, XLogP of 1.88, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-(2-aminopropylsulfanyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172963920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).